2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane

C28H24F6O3 — CID 58077498

About 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 58077498) has the molecular formula C28H24F6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane
• PubChem CID: 58077498
• Molecular Formula: C28H24F6O3
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(c2ccc(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C28H24F6O3/c1-2-3-18-15-35-27(36-16-18)19-6-4-17(5-7-19)10-11-28(33,34)37-21-8-9-22(23(29)14-21)20-12-24(30)26(32)25(31)13-20/h4-14,18,27H,2-3,15-16H2,1H3/b11-10+
• InChIKey: AJAJENYWPMBJCM-ZHACJKMWSA-N
• XLogP: 8.06
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane (CID 58077498) is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane?

The canonical SMILES for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane?

The InChIKey is AJAJENYWPMBJCM-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H24F6O3/c1-2-3-18-15-35-27(36-16-18)19-6-4-17(5-7-19)10-11-28(33,34)37-21-8-9-22(23(29)14-21)20-12-24(30)26(32)25(31)13-20/h4-14,18,27H,2-3,15-16H2,1H3/b11-10+.

What are the key properties of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane?

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 522.49 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 58077498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).